SCHEMBL286591

SCHEMBL286591

COc1cc([N+](=O)[O-])ccc1C(C)=O

nearest known ligand 0.60

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HTT P42858 4/20 0.60
PKM P14618 1/20 0.57
TDP1 Q9NUW8 1/20 0.54
EPHX1 P07099 1/20 0.53
KCNMA1 Q12791 1/20 0.51
ALDH1A1 P00352 6/20 0.50
GAA P10253 2/20 0.50
SMN1; SMN2 Q16637 2/20 0.50
GLA P06280 1/20 0.50
KDM4E B2RXH2 1/20 0.49
KMT2A Q03164 3/20 0.49
MAPK1 P28482 2/20 0.49
MEN1 O00255 2/20 0.49
NPSR1 Q6W5P4 1/20 0.49
MAPT P10636 1/20 0.48
HPGD P15428 1/20 0.48
MCL1 Q07820 1/20 0.48

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL380803 0.87 HTT (0.60) HTTPKMTDP1KCNMA1ALDH1A1
SCHEMBL3884099 0.87 TDP1 (0.58) HTTPKMTDP1EPHX1KCNMA1
SCHEMBL656472 0.85 HTT (0.60) HTTPKMTDP1EPHX1KCNMA1
Hydrochloric Acid SCHEMBL6224359 0.85 HTT (0.58) HTTPKMTDP1KCNMA1ALDH1A1
SCHEMBL2983636 0.85 HTT (0.63) HTTPKMTDP1EPHX1KCNMA1
SCHEMBL3273644 0.85 HTT (0.58) HTTPKMTDP1EPHX1KCNMA1
Water SCHEMBL10360760 0.85 HTT (0.58) HTTPKMTDP1KCNMA1ALDH1A1
SCHEMBL3656114 0.84 MAPK1 (0.57) HTTPKMTDP1ALDH1A1SMN1; SMN2
SCHEMBL16305336 0.83 HTT (0.57) HTTPKMTDP1EPHX1KCNMA1
SCHEMBL28527153 0.82 MAPT (0.63) HTTPKMKCNMA1ALDH1A1GAA

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11773118-B2 Methods of making high enantioselective secondary alcohols OBI PHARMA, INC. (TW) 2023-10-03 US disclosed
US-11773118-B2 Methods of making high enantioselective secondary alcohols OBI PHARMA, INC. (TW) 2023-10-03 US disclosed
US-20220106339-A1 Methods of Making High Enantioselective Secondary Alcohols OBI PHARMA, INC. (TW) 2022-04-07 US disclosed
US-9145399-B2 Substituted bicyclic triazole derivatives as gamma secretase modulators Janssen Pharmaceuticals, Inc. (US) 2015-09-29 US disclosed
US-9079886-B2 Substituted triazole derivatives as gamma secretase modulators Janssen Pharmaceuticals, Inc. (US) 2015-07-14 US disclosed
US-20150094311-A1 NOVEL SUBSTITUTED BICYCLIC HETEROCYCLIC COMPOUNDS AS GAMMA SECRETASE MODULATORS CELLZOME LTD (GB) 2015-04-02 US disclosed
US-8946426-B2 Substituted bicyclic heterocyclic compounds as gamma secretase modulators Janssen Pharmaceuticals, Inc. (US) 2015-02-03 US disclosed
US-8835482-B2 Substituted indazole and aza-indazole derivatives as gamma secretase modulators Janssen Pharmaceuticals, Inc. (US) 2014-09-16 US disclosed
EP-2523949-B1 NOVEL SUBSTITUTED TRIAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS JANSSEN PHARMACEUTICALS INC (US) 2014-08-20 EP disclosed
EP-2393804-B1 NOVEL SUBSTITUTED BICYCLIC HETEROCYCLIC COMPOUNDS AS GAMMA SECRETASE MODULATORS JANSSEN PHARMACEUTICALS INC (US) 2014-04-16 EP disclosed
EP-2523949-A1 NOVEL SUBSTITUTED TRIAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS Janssen Pharmaceuticals Inc. (US) 2012-11-21 EP disclosed
EP-2523955-A1 NOVEL SUBSTITUTED BICYCLIC TRIAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS Janssen Pharmaceuticals Inc. (US) 2012-11-21 EP disclosed
US-20120095036-A1 NOVEL SUBSTITUTED INDAZOLE AND AZA-INDAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS CELLZOME LIMITED (GB) 2012-04-19 US disclosed
EP-2427453-A1 NOVEL SUBSTITUTED INDAZOLE AND AZA-INDAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS Janssen Pharmaceuticals, Inc. (US) 2012-03-14 EP disclosed
EP-2393804-A1 NOVEL SUBSTITUTED BICYCLIC HETEROCYCLIC COMPOUNDS AS GAMMA SECRETASE MODULATORS Ortho-McNeil-Janssen Pharmaceuticals, Inc. (US) 2011-12-14 EP disclosed
US-20110281881-A1 NOVEL SUBSTITUTED BICYCLIC HETEROCYCLIC COMPOUNDS AS GAMMA SECRETASE MODULATORS CELLZOME LIMITED (GB) 2011-11-17 US disclosed
WO-2011086099-A1 NOVEL SUBSTITUTED TRIAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS ORTHO-MCNEIL-JANSSEN PHARMACEUTICALS, INC (US) 2011-07-21 WO disclosed
WO-2011086098-A1 NOVEL SUBSTITUTED BICYCLIC TRIAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS ORTHO-MCNEIL-JANSSEN PHARMACEUTICALS, INC (US) 2011-07-21 WO disclosed
WO-2010145883-A1 NOVEL SUBSTITUTED INDAZOLE AND AZA-INDAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS ORTHO-MCNEIL-JANSSEN PHARMACEUTICALS, INC (US) 2010-12-23 WO disclosed
WO-2010089292-A1 NOVEL SUBSTITUTED BICYCLIC HETEROCYCLIC COMPOUNDS AS GAMMA SECRETASE MODULATORS ORTHO-MCNEIL-JANSSEN PHARMACEUTICALS, INC (US) 2010-08-12 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20220106339-A1 Methods of Making High Enantioselective Secondary Alcohols ADH5, OSTC, ADH1A HTT 4824/4885PKM 2799/4885TDP1 3441/4885
US-20120095036-A1 NOVEL SUBSTITUTED INDAZOLE AND AZA-INDAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS BACE1, BACE2, APH1A HTT 1354/4885PKM 4746/4885TDP1 1140/4885
US-20110281881-A1 NOVEL SUBSTITUTED BICYCLIC HETEROCYCLIC COMPOUNDS AS GAMMA SECRETASE MODULATORS BACE1, BACE2, APH1A HTT 688/4885PKM 4436/4885TDP1 1982/4885
US-20150094311-A1 NOVEL SUBSTITUTED BICYCLIC HETEROCYCLIC COMPOUNDS AS GAMMA SECRETASE MODULATORS BACE1, BACE2, APH1A HTT 688/4885PKM 4436/4885TDP1 1982/4885
US-11773118-B2 Methods of making high enantioselective secondary alcohols ADH5, OSTC, ADH1A HTT 4824/4885PKM 2799/4885TDP1 3441/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.